1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea

C14H10N4O3 — CID 5330599

IUPAC1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)Nc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C14H10N4O3/c19-12-8-4-3-5-9(11(8)13(20)18-12)16-14(21)17-10-6-1-2-7-15-10/h1-7H,(H,18,19,20)(H2,15,16,17,21)
InChIKeyUBQRMDHUJRWMHG-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.61
Rot. Bonds2

About 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea

1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea (PubChem CID 5330599) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea
PubChem CID5330599
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)Nc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C14H10N4O3/c19-12-8-4-3-5-9(11(8)13(20)18-12)16-14(21)17-10-6-1-2-7-15-10/h1-7H,(H,18,19,20)(H2,15,16,17,21)
InChIKeyUBQRMDHUJRWMHG-UHFFFAOYSA-N
XLogP1.61
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea?
The IUPAC name of 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea (CID 5330599) is 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea.
What is the SMILES notation for 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea?
The canonical SMILES for 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea is O=C(Nc1ccccn1)Nc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea?
The InChIKey is UBQRMDHUJRWMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-12-8-4-3-5-9(11(8)13(20)18-12)16-14(21)17-10-6-1-2-7-15-10/h1-7H,(H,18,19,20)(H2,15,16,17,21).
What are the key properties of 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea?
1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea has a molecular weight of 282.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-4-yl)-3-pyridin-2-ylurea is sourced from PubChem (CID 5330599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).